WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry	C11H16O
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-503.948367441 Hartree
Dipole Moment	1.3557 Debye
Server	batch (127062)
CPU time	3807.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.2998080	0.04335692795
b	0.7004806	0.02336551775
c	0.5459325	0.01821034804

Atom	Symbol	Charge
1	C	-0.658481
2	C	0.525069
3	C	-0.256031
4	C	0.357714
5	C	-0.235237
6	C	-0.261302
7	C	-0.162231
8	H	0.123126
9	H	0.119707
10	H	0.121109
11	C	-0.527970
12	H	0.175903
13	H	0.161896
14	H	0.182912
15	O	-0.311236
16	C	-0.169077
17	C	-0.138761
18	C	-0.670682
19	H	0.159083
20	H	0.154493
21	H	0.155292
22	H	0.163645
23	H	0.163006
24	H	0.157986
25	H	0.145565
26	H	0.162285
27	H	0.181323
28	H	0.180896

Atom	Symbol	Isotropic	Anisotropy
1	C*	17.7897	27.4284
2	C*	151.5555	200.4802
3	C*	176.3393	148.0703
4	C*	153.6748	203.2676
5	C*	147.9272	181.8142
6	C*	143.2001	199.9114
7	C*	149.2717	184.1806
8	H*	7.8660	7.9042
9	H*	7.7548	5.4246
10	H*	7.8695	7.8496
11	C*	20.0780	24.9437
12	H*	2.2733	6.8352
13	H*	1.9565	9.4595
14	H*	2.7418	5.2843
15	O	226.5707	117.3976
16	C*	78.7690	78.8817
17	C*	26.1091	16.4577
18	C*	10.1027	21.7592
19	H*	1.0522	11.1164
20	H*	0.6340	9.8795
21	H*	0.4091	9.1643
22	H*	1.4507	7.6092
23	H*	1.6781	6.3295
24	H*	4.0049	5.7064
25	H*	3.7138	7.2900
26	H*	2.2675	9.8497
27	H*	2.3815	7.7580
28	H*	2.4790	5.4310
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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